Mrv1909 12021923342D          

 20 22  0  0  0  0            999 V2000
   -1.0187   -0.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    0.4687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062    1.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062   -0.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062    0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1187    0.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437    0.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    1.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0187   -1.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8687   -0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437    1.9438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062   -1.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062   -1.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437    1.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312   -1.4687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312   -2.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812    1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4187    1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687    2.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437    2.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  9  1  2  0  0  0  0
  6 10  1  0  0  0  0
 11  3  2  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 12  4  1  0  0  0  0
 20 19  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01954

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OC2CCCC2)C=C(C=C1)C1CNC(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)

> <INCHI_KEY>
HJORMJIFDVBMOB-UHFFFAOYSA-N

> <FORMULA>
C16H21NO3

> <MOLECULAR_WEIGHT>
275.348

> <EXACT_MASS>
275.15214354

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.28696588881397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(cyclopentyloxy)-4-methoxyphenyl]pyrrolidin-2-one

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
1.958526836

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.28276982215358

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9269219764857985

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
76.16410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rolipram

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01954

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02804

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Rolipram

> <SYNONYMS>
4-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-pyrrolidinone; Rolipram; Rolipramum

$$$$